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Chemical ID: 6646794
Chemical ID:
6646794
Name [?]:
[4-[[2-(4-butylphenoxy)acetyl]aminoiminomethyl]phenyl] 4-methoxybenzoate
SMILES [?]:
CCCCc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)OC
InChi [?]:
InChI=1/C27H28N2O5/c1-3-4-5-20-6-12-24(13-7-20)33-19-26(30)29-28-18-21-8-14-25(15-9-21)34-27(31)22-10-16-23(32-2)17-11-22/h6-18H,3-5,19H2,1-2H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,34,2,3,4,6,10,19,23,28,32,7,9,20,22,29,31,17,12,5,18,27,30,8,21,13,25,16,15,14,26,33,11,24/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:34nCCCCCCCCCCOCCONNCCCCCCCOCOCCCCCCOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s21;s24;d25;s25;s27;d28;s29;d30;d27s31;s30;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28N2O5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5604 |
Area: | 764.004 |
Solvation: | -7.53973 |
Coulombic: | -54.1036 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 460.522 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 7.13 |
LogP (Chemaxon): | 5.65 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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